<sup>31</sup>P Nuclear Magnetic Resonance Spectroscopy as a Probe of Thorium-Phosphorus Bond Covalency: Correlating Phosphorus Chemical Shift to Metal-Phosphorus Bond Order.

By experimentally benchmarking the data, the nature of the Th–P bonding has been quantified by NBO and NLMO methods, and it is interesting to note that although there are variations between experimentally benchmarked B3LYP-HF50-SOR and model BP86 calculations the data are remarkably similar between the two functionals, which confirms the unusual quite significant 7s contributions to the Th–P bonds of 1 – 4 where normally 6d/5f-orbital character (and 6d > 5f) is the dominant feature of Th chemical bonding.

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